(2S)-4-(3-acetylphenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 209078
• Molecular Formular: C30H27N3O3
• Molecular Mass: 477.55368
• Monoisotopic Mass: 477.20524174
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(C(=O)C)ccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C30H27N3O3/c1-4-19-12-14-20(15-13-19)24-17-32-29(36)33(22-9-7-8-21(16-22)18(2)34)28(35)30(32,3)27-26(24)23-10-5-6-11-25(23)31-27/h5-16,24,31H,4,17H2,1-3H3/t24?,30-/m0/s1
• InChIKey: JCFSTRHGFVKYLX-FZNWDQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-acetylphenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(3-acetylphenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164264988
• PubChem CID: 16402591

CALCULATED PROPERTIES

• Acid pKa: 14.862325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0973516
• LogD (pH = 7.4): 5.0973516
• Log P: 5.0973516
• Molar Refractivity: 138.5735 cm^3
• Polarizability: 54.055283 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds